TRAVIS – Trajectory Analyzer and Visualizer
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TRAVIS, which stands for Trajectory Analyzer and Visualizer, is a software tool which can compute a plethora of functions and histograms from molecular dynamics and Monte Carlo simulation trajectories. I am the main developer of the TRAVIS program package. Please visit the TRAVIS website: www.travis-analyzer.de In April 2020, our new open access article on TRAVIS has been published. It describes many of the new features and algorithms which have been added to TRAVIS within the last nine years. Please have a look: M. Brehm, M. Thomas, S. Gehrke, B. Kirchner: Please see also our new tutorial on computing vibrational spectra with CP2k and TRAVIS (Oct 2018). |
Want to join the TRAVIS team? There are two PhD positions available in the group of Prof. Martin Brehm at the University of Paderborn (Germany). Please see the official announcements in German and English language. You can apply until 15.03.2024.
— Work Citing TRAVIS —
Only showing results by author “Malberg, F.”. Show all citations.
Go to Author List, go to Journal List.
Show only articles where TRAVIS was used to compute...
... any result (766)
... RDFs (g(r), Radial Distribution Functions) (358)
... Number Integrals / Coordination Numbers (110)
... SDFs (Spatial Distribution Functions) (374)
... CDFs (Combined Distribution Functions) (210)
... 3D CDFs (3)
... Structure Factors / van Howe Correlations (59)
... Density Profiles (30)
... Aggregate Lifetimes (H Bonds, ...), Reactive Flux (86)
... MSDs (Mean Square Displacements), Diffusion Coefficients (78)
... Vector Reorientation Dynamics / Rotational Relaxation Times (17)
... Voronoi Statistics / Surface Coverage / Visualization (20)
... Voronoi-based Domain Analysis (39)
... Power Spectra / Vibrational Density of States (67)
... Vibrational Spectra (IR, Raman, VCD, ROA) (79)
... Bulk Phase Normal Modes (8)
... Order Parameters (3)
... Sankey Diagrams / Hydrogen Bond Topology (8)
... Connection Matrix (8)
11 citations match the query. Show continuous list view.
— 2020 —
| 11 | V. Alizadeh, F. Malberg, A. A. H. Pádua, B. Kirchner: "Are there Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from ab initio Molecular Dynamics" J. Phys. Chem. B 2020, 124 (34), 7433–7443. (DOI 10.1021/acs.jpcb.0c04844 ) ⭳ Bib Uses TRAVIS for RDF, NI, CDF. |
— 2019 —
| 10 | V. Alizadeh, D. Geller, F. Malberg, P. B. Sánchez, A. A. H. Pádua, B. Kirchner: "Strong Microheterogeneity in Novel Deep Eutectic Solvents" ChemPhysChem 2019, 20 (14), 1786–1792. (DOI 10.1002/cphc.201900307 ) ⭳ Bib Uses TRAVIS for RDF, NI, SDF, CDF, Domain. |
— 2018 —
| 9 | E. Perlt, P. Ray, A. Hansen, F. Malberg, S. Grimme, B. Kirchner: "Finding the Best Density Functional Approximation to Describe Interaction Energies and Structures of Ionic Liquids in Molecular Dynamics Studies" J. Chem. Phys. 2018, 148 (19), 193835. (DOI 10.1063/1.5013122 ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF, SFac. |
— 2015 —
| 8 | B. Kirchner, F. Malberg, D. S. Firaha, O. Hollóczki: "Ion Pairing in Ionic Liquids" J. Phys.: Condens. Matter 2015, 27 (46), 463002. (DOI 10.1088/0953-8984/27/46/463002 ) ⭳ Bib Uses TRAVIS for RDF, Aggr, MSD. |
| 7 | F. Malberg, O. Hollóczki, M. Thomas, B. Kirchner: "En Route Formation of Ion Pairs at the Ionic Liquid–Vacuum Interface" Struct. Chem. 2015, 26 (5-6), 1343–1349. (DOI 10.1007/s11224-015-0662-0 ) ⭳ Bib Uses TRAVIS for CDF. |
— 2014 —
| 6 | O. Hollóczki, F. Malberg, T. Welton, B. Kirchner: "On the Origin of Ionicity in Ionic Liquids. Ion Pairing Versus Charge Transfer" Phys. Chem. Chem. Phys. 2014, 16 (32), 16880–16890. (DOI 10.1039/C4CP01177E ) ⭳ Bib Uses TRAVIS for CDF. |
| 5 | S. Zahn, M. Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S. B. C. Lehmann, F. Malberg, A. S. Pensado, M. Schöppke, H. Weber, B. Kirchner: "Understanding Ionic Liquids from Theoretical Methods" J. Mol. Liq. 2014, 192, 71–76. (DOI 10.1016/j.molliq.2013.08.015 ) ⭳ Bib Uses TRAVIS for SDF, CDF. |
— 2013 —
| 4 | F. Malberg, M. Brehm, O. Hollóczki, A. S. Pensado, B. Kirchner: "Understanding the Evaporation of Ionic Liquids Using the Example of 1-Ethyl-3-methylimidazolium Ethylsulfate" Phys. Chem. Chem. Phys. 2013, 15 (42), 18424. (DOI 10.1039/c3cp52966e ) ⭳ Bib Uses TRAVIS for RDF, SDF, CDF, Aggr, Power. |
— 2012 —
| 3 | M. Brüssel, M. Brehm, A. S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner: "On the Ideality of Binary Mixtures of Ionic Liquids" Phys. Chem. Chem. Phys. 2012, 14 (38), 13204. (DOI 10.1039/c2cp41926b ) ⭳ Bib Uses TRAVIS for RDF, NI, CDF, 3D CDF, MSD, Power. |
| 2 | F. Malberg, A. S. Pensado, B. Kirchner: "The Bulk and the Gas Phase of 1-Ethyl-3-methylimidazolium Ethylsulfate: Dispersion Interaction Makes the Difference" Phys. Chem. Chem. Phys. 2012, 14 (35), 12079. (DOI 10.1039/c2cp41878a ) ⭳ Bib Uses TRAVIS for SDF, Power. |
| 1 | K. Wendler, M. Brehm, F. Malberg, B. Kirchner, L. Delle Site: "Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra" J. Chem. Theory Comput. 2012, 8 (5), 1570–1579. (DOI 10.1021/ct300152t ) ⭳ Bib Uses TRAVIS for Power. |
— Author List —
Only showing results by author “Malberg, F.”. Show all citations.
Go to Article List, go to Journal List.
26 different authors contributed to the 11 articles shown above.
| Citations ↓ A–Z | Author Name ↓ A–Z | |
|---|---|---|
| 11 | (show) | Kirchner, B. |
| 11 | (show) | Malberg, F. |
| 5 | (show) | Hollóczki, O. |
| 4 | (show) | Brehm, M. |
| 4 | (show) | Pensado, A. S. |
| 2 | (show) | Alizadeh, V. |
| 2 | (show) | Brüssel, M. |
| 2 | (show) | Pádua, A. A. H. |
| 1 | (show) | Delle Site, L. |
| 1 | (show) | Grimme, S. |
| 1 | (show) | Hansen, A. |
| 1 | (show) | Firaha, D. S. |
| 1 | (show) | Geller, D. |
| 1 | (show) | Kohagen, M. |
| 1 | (show) | Lehmann, S. B. C. |
| 1 | (show) | Perlt, E. |
| 1 | (show) | Ramzan, M. |
| 1 | (show) | Ray, P. |
| 1 | (show) | Sánchez, P. B. |
| 1 | (show) | Schöppke, M. |
| 1 | (show) | Stark, A. |
| 1 | (show) | Thomas, M. |
| 1 | (show) | Weber, H. |
| 1 | (show) | Welton, T. |
| 1 | (show) | Wendler, K. |
| 1 | (show) | Zahn, S. |
— Journal List —
Only showing results by author “Malberg, F.”. Show all citations.
Go to Article List, go to Author List.
The 11 articles shown above were published in 8 different journals.
| Citations | Journal Name | |
|---|---|---|
| 4 | (show) | Phys. Chem. Chem. Phys. |
| 1 | (show) | ChemPhysChem |
| 1 | (show) | J. Chem. Phys. |
| 1 | (show) | J. Chem. Theory Comput. |
| 1 | (show) | J. Mol. Liq. |
| 1 | (show) | J. Phys.: Condens. Matter |
| 1 | (show) | J. Phys. Chem. B |
| 1 | (show) | Struct. Chem. |
